ITCMDBv1
IngredientID 28806

Oxophorone

C9H12O2

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Herb: 5Ingredient: 1Target: 12Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28806
Core Entity Id
35205
Source Entity Count
1
Preferred Name
Oxophorone
Name En
Pubchem Id
62374
Smiles Canonical
CC1=CC(=O)CC(C1=O)(C)C
Molecular Formula
C9H12O2
Molecular Weight
152.1930
Inchikey
AYJXHIDNNLJQDT-UHFFFAOYSA-N
Inchi
InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
Isomeric Smiles
CC1=CC(=O)CC(C1=O)(C)C
Cas Id
1125-21-9
Ob Score
69.3980
Mol Logp
1.5008
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.5270
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Oxophorone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oxophorone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oxophorone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxophorone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1125-21-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1125-21-9
Role
alias
Source
TCMBank
Preferred
No
Name
1125-21-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,6-Trimethyl-2-cyclohexene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,6-Trimethyl-2-cyclohexene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,6-Trimethyl-2-cyclohexene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,6-Trimethylcyclohex-2-ene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,6-Trimethylcyclohex-2-ene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,6-Trimethylcyclohex-2-ene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,6-trimethylcyclohex-2-ene-1,4-quinone
Role
alias
Source
TCMBank
Preferred
No
Name
2-CYCLOHEXENE-1,4-DIONE, 2,6,6-TRIMETHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-CYCLOHEXENE-1,4-DIONE, 2,6,6-TRIMETHYL-
Role
alias
Source
TCMBank
Preferred
No
Name
2-CYCLOHEXENE-1,4-DIONE, 2,6,6-TRIMETHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,5-Trimethyl-2-cyclohexene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
329517_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-Ketoisophorone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Ketoisophorone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Oxo-alpha-isophorone
Role
alias
Source
TCMBank
Preferred
No
Name
4-Oxoisophorone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Oxoisophorone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Oxoisophorone
Role
alias
Source
TCMBank
Preferred
No
Name
6-Oxoisophorone
Role
alias
Source
TCMBank
Preferred
No
Name
92410_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-0299
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 214-406-2
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3421
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
Ketoisophorone
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxopholone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxopholone
Role
alias
Source
TCMBank
Preferred
No
Name
Oxopholone
Role
alias
Source
HERB_v2
Preferred
No
Name
ST5307762
Role
alias
Source
TCMBank
Preferred
No
Name
W342106_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC03881445
Role
alias
Source
TCMBank
Preferred
No
Name
keto-Isophorone
Role
alias
Source
TCMBank
Preferred
No
Name
keto-Isophorone
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1125-21-92,6,6-Trimethyl-2-cyclohexene-1,4-dione2,6,6-Trimethylcyclohex-2-ene-1,4-dione2,6,6-trimethylcyclohex-2-ene-1,4-quinone2-CYCLOHEXENE-1,4-DIONE, 2,6,6-TRIMETHYL-3,5,5-Trimethyl-2-cyclohexene-1,4-dione329517_ALDRICH4-Ketoisophorone4-Oxo-alpha-isophorone4-Oxoisophorone6-Oxoisophorone92410_FLUKABB_NC-0299EINECS 214-406-2FEMA No. 3421InChI=1/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3HKetoisophoroneOxopholoneST5307762W342106_ALDRICHZINC03881445keto-Isophorone

Cross References

Trusted external identifiers retained for this final record.

Cas
1125-21-9
Herb
HBIN038459
Npass
NPC300185
Tcmsp
MOL001377
Sym Map
SMIT03813
Pub Chem
62374
Tcmbank
TCMBANKIN006833

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
Mol Wt
152.193
Cas Id
1125-21-9
Smiles
CC1=CC(=O)CC(C1=O)(C)C
Mol Log P
1.5008
Version
v1,v2
In Ch Ikey
AYJXHIDNNLJQDT-UHFFFAOYSA-N
Ob Score
69.39869.3984866469.398487
Suppress
0
Num Hdonors
0
Drug Likeness
0.527
Num Hacceptors
2
Isomeric Smiles
CC1=CC(=O)CC(C1=O)(C)C
Molecule Weight
152.21
Canonical Smiles
CC1=CC(=O)CC(C1=O)(C)C
Herb Alias Names
1125-21-9Ketoisophorone2,6,6-Trimethyl-2-cyclohexene-1,4-dione4-Oxoisophorone2,6,6-Trimethylcyclohex-2-ene-1,4-dione4-KetoisophoroneOxopholoneketo-Isophorone2-CYCLOHEXENE-1,4-DIONE, 2,6,6-TRIMETHYL-
Molecular Weight
152.19
Molecular Formula
C9H12O2
Molecular Formula
C9H12O2
Num Rotatable Bonds
0